Mrv1909 12271913562D          

 20 23  0  0  0  0            999 V2000
   -0.0121   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -0.6251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    1.0150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7248   -0.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7236    0.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4322    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -0.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    1.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
  9 15  1  1  0  0  0
  5  9  1  0  0  0  0
  8 16  1  1  0  0  0
  6  7  1  0  0  0  0
 10 17  1  1  0  0  0
  7  8  1  0  0  0  0
  3 18  2  0  0  0  0
  8 10  1  0  0  0  0
 16 19  2  0  0  0  0
 15 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03348

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCCN[C@]11CC(C)=C[C@H]2CC2=C1C=CC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1

> <INCHI_KEY>
YYWGABLTRMRUIT-HWWQOWPSSA-N

> <FORMULA>
C16H20N2O

> <MOLECULAR_WEIGHT>
256.3428

> <EXACT_MASS>
256.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982294598954035

> <JCHEM_AVERAGE_POLARIZABILITY>
28.423441478383854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,16-trien-5-one

> <JCHEM_LOGP>
0.6735153546668239

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.217638919396169

> <JCHEM_PKA_STRONGEST_BASIC>
9.766980026522516

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
78.06499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03348

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01794

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Huperzine B

> <SYNONYMS>
HupB

$$$$